tert-butyl 3-[[N'-methyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide

C19H35F3IN5O2 — CID 109466971

IUPACtert-butyl 3-[[N'-methyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
SMILESC/N=C(\NCCC1CCN(CC(F)(F)F)CC1)NC1CN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C19H34F3N5O2.HI/c1-18(2,3)29-17(28)27-11-15(12-27)25-16(23-4)24-8-5-14-6-9-26(10-7-14)13-19(20,21)22;/h14-15H,5-13H2,1-4H3,(H2,23,24,25);1H
InChIKeyZQYUJYAPMAKUFW-UHFFFAOYSA-N
MW549.42 g/mol
LogP3.05
Rot. Bonds5

About tert-butyl 3-[[N'-methyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide

tert-butyl 3-[[N'-methyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide (PubChem CID 109466971) has the molecular formula C19H35F3IN5O2 and a molecular weight of 549.42 g/mol. Its IUPAC name is tert-butyl 3-[[N'-methyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 3-[[N'-methyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
PubChem CID109466971
Molecular FormulaC19H35F3IN5O2
Molecular Weight549.42 g/mol
Exact Mass549.18
IUPAC Nametert-butyl 3-[[N'-methyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
SMILESC/N=C(\NCCC1CCN(CC(F)(F)F)CC1)NC1CN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C19H34F3N5O2.HI/c1-18(2,3)29-17(28)27-11-15(12-27)25-16(23-4)24-8-5-14-6-9-26(10-7-14)13-19(20,21)22;/h14-15H,5-13H2,1-4H3,(H2,23,24,25);1H
InChIKeyZQYUJYAPMAKUFW-UHFFFAOYSA-N
XLogP3.05
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.42
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N'-methyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 3-[[N'-methyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide (CID 109466971) is tert-butyl 3-[[N'-methyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 3-[[N'-methyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 3-[[N'-methyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide is C/N=C(\NCCC1CCN(CC(F)(F)F)CC1)NC1CN(C(=O)OC(C)(C)C)C1.I.
What is the InChIKey of tert-butyl 3-[[N'-methyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The InChIKey is ZQYUJYAPMAKUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34F3N5O2.HI/c1-18(2,3)29-17(28)27-11-15(12-27)25-16(23-4)24-8-5-14-6-9-26(10-7-14)13-19(20,21)22;/h14-15H,5-13H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of tert-butyl 3-[[N'-methyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
tert-butyl 3-[[N'-methyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide has a molecular weight of 549.42 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N'-methyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 109466971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).